Crystallography Open Database

Information card for entry 7216532

Preview

Coordinates	7216532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 I N3 O6
Calculated formula	C13 H10 I N3 O6
SMILES	c1cc(ccc1I)[NH3+].O=N(=O)c1cc(N(=O)=O)cc(C(=O)[O-])c1
Title of publication	Turning colour on and off using molecular disorder and proton transfer in multi-component molecular complexes
Authors of publication	Jones, Charlotte L.; Wilson, Chick C.; Thomas, Lynne H.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	26
Pages of publication	5849
a	6.0536 ± 0.0007 Å
b	10.5285 ± 0.0016 Å
c	24.444 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1557.9 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0249
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0449
Weighted residual factors for all reflections included in the refinement	0.0505
Goodness-of-fit parameter for all reflections included in the refinement	1.154
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180496 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/65.	7216532.cif
119404	2014-07-07	cif/ Updating files of 7216532, 7216533, 7216534, 7216535, 7216536, 7216537 Original log message: Adding full bibliography for 7216532--7216537.cif.	7216532.cif
116422	2014-06-11	cif/ Adding structures of 7216532, 7216533, 7216534, 7216535, 7216536, 7216537 via cif-deposit CGI script.	7216532.cif